Vibrational transitions in hydrogen bonded bimolecular complexes – A local mode perturbation theory approach to transition frequencies and intensities

Kasper Mackeprang; Henrik Grum Kjærgaard

doi:10.1016/j.jms.2017.02.005

Vibrational transitions in hydrogen bonded bimolecular complexes – A local mode perturbation theory approach to transition frequencies and intensities

Kasper Mackeprang, Henrik Grum Kjærgaard^*

^*Corresponding author af dette arbejde

Kemisk Institut

14 Citationer (Scopus)

Abstract

The local mode perturbation theory (LMPT) model was developed to improve the description of hydrogen bonded XH-stretching transitions, where X is typically O or N. We present a modified version of the LMPT model to extend its application from hydrated bimolecular complexes to hydrogen bonded bimolecular complexes with donors such as alcohols, amines and acids. We have applied the modified model to a series of complexes of different hydrogen bond type and complex energy. We found that the differences between local mode (LM) and LMPT calculated fundamental XH-stretching transition wavenumbers and oscillator strengths were correlated with the strength of the hydrogen bond. Overall, we have found that the LMPT model in most cases predicts transition wavenumbers within 20 cm−1 of the experimental values

Originalsprog	Engelsk
Tidsskrift	Journal of Molecular Spectroscopy
Vol/bind	334
Sider (fra-til)	1-9
Antal sider	9
ISSN	0022-2852
DOI	https://doi.org/10.1016/j.jms.2017.02.005
Status	Udgivet - 2017

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10.1016/j.jms.2017.02.005

Citationsformater

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title = "Vibrational transitions in hydrogen bonded bimolecular complexes – A local mode perturbation theory approach to transition frequencies and intensities",

abstract = "The local mode perturbation theory (LMPT) model was developed to improve the description of hydrogen bonded XH-stretching transitions, where X is typically O or N. We present a modified version of the LMPT model to extend its application from hydrated bimolecular complexes to hydrogen bonded bimolecular complexes with donors such as alcohols, amines and acids. We have applied the modified model to a series of complexes of different hydrogen bond type and complex energy. We found that the differences between local mode (LM) and LMPT calculated fundamental XH-stretching transition wavenumbers and oscillator strengths were correlated with the strength of the hydrogen bond. Overall, we have found that the LMPT model in most cases predicts transition wavenumbers within 20 cm−1 of the experimental values.",

keywords = "Explicitly correlated coupled cluster, Frequency redshift, Hydrogen bonds, Intensity enhancement, Vibrational spectroscopy",

author = "Kasper Mackeprang and Kj{\ae}rgaard, {Henrik Grum}",

year = "2017",

doi = "10.1016/j.jms.2017.02.005",

language = "English",

volume = "334",

pages = "1--9",

journal = "Journal of Molecular Spectroscopy",

issn = "0022-2852",

publisher = "Academic Press",

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TY - JOUR

T1 - Vibrational transitions in hydrogen bonded bimolecular complexes – A local mode perturbation theory approach to transition frequencies and intensities

AU - Mackeprang, Kasper

AU - Kjærgaard, Henrik Grum

PY - 2017

Y1 - 2017

N2 - The local mode perturbation theory (LMPT) model was developed to improve the description of hydrogen bonded XH-stretching transitions, where X is typically O or N. We present a modified version of the LMPT model to extend its application from hydrated bimolecular complexes to hydrogen bonded bimolecular complexes with donors such as alcohols, amines and acids. We have applied the modified model to a series of complexes of different hydrogen bond type and complex energy. We found that the differences between local mode (LM) and LMPT calculated fundamental XH-stretching transition wavenumbers and oscillator strengths were correlated with the strength of the hydrogen bond. Overall, we have found that the LMPT model in most cases predicts transition wavenumbers within 20 cm−1 of the experimental values.

AB - The local mode perturbation theory (LMPT) model was developed to improve the description of hydrogen bonded XH-stretching transitions, where X is typically O or N. We present a modified version of the LMPT model to extend its application from hydrated bimolecular complexes to hydrogen bonded bimolecular complexes with donors such as alcohols, amines and acids. We have applied the modified model to a series of complexes of different hydrogen bond type and complex energy. We found that the differences between local mode (LM) and LMPT calculated fundamental XH-stretching transition wavenumbers and oscillator strengths were correlated with the strength of the hydrogen bond. Overall, we have found that the LMPT model in most cases predicts transition wavenumbers within 20 cm−1 of the experimental values.

KW - Explicitly correlated coupled cluster

KW - Frequency redshift

KW - Hydrogen bonds

KW - Intensity enhancement

KW - Vibrational spectroscopy

U2 - 10.1016/j.jms.2017.02.005

DO - 10.1016/j.jms.2017.02.005

M3 - Journal article

AN - SCOPUS:85014431668

SN - 0022-2852

VL - 334

SP - 1

EP - 9

JO - Journal of Molecular Spectroscopy

JF - Journal of Molecular Spectroscopy

ER -

Vibrational transitions in hydrogen bonded bimolecular complexes – A local mode perturbation theory approach to transition frequencies and intensities

Abstract

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